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NdTm4Cu5

Alexandria ALEX

Alex-ID: agm003643134 · Space group: P4/mmm (#123)

Basic Information

Formula
NdTm4Cu5
Alex-ID
agm003643134
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.26
ų
Cell a
3.4247
Å
Cell b
3.4247
Å
Cell c
17.5007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm4Cu5
Nd
1.00 · 10.0%
Tm
4.00 · 40.0%
Cu
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.2309
eV/atom
Corrected total energy
-45.7666
eV
Raw total energy
-45.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

TmCu NdCu

Computed at

2022-04-06 10:56:30.466132

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003643134).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003643134
data_agm003643134
_cell_length_a     3.42467
_cell_length_b     3.42467
_cell_length_c     17.50073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.25549
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.20582 1.00000
  Tm2 Tm 0.00000 0.00000 0.40182 1.00000
  Tm3 Tm 0.00000 0.00000 0.59818 1.00000
  Tm4 Tm 0.00000 0.00000 0.79418 1.00000
  Cu1 Cu 0.50000 0.50000 0.11302 1.00000
  Cu2 Cu 0.50000 0.50000 0.30346 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.69654 1.00000
  Cu5 Cu 0.50000 0.50000 0.88698 1.00000
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